1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C22H29N3O2S — CID 42525412

IUPAC1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCSc1ccc(C(=O)[C@H]2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-20(16(2)24(3)23-15)11-12-21(26)25-13-5-6-18(14-25)22(27)17-7-9-19(28-4)10-8-17/h7-10,18H,5-6,11-14H2,1-4H3/t18-/m0/s1
InChIKeyUXHXXIVMSAAVIU-SFHVURJKSA-N
MW399.56 g/mol
LogP3.81
Rot. Bonds6

About 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 42525412) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID42525412
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCSc1ccc(C(=O)[C@H]2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-20(16(2)24(3)23-15)11-12-21(26)25-13-5-6-18(14-25)22(27)17-7-9-19(28-4)10-8-17/h7-10,18H,5-6,11-14H2,1-4H3/t18-/m0/s1
InChIKeyUXHXXIVMSAAVIU-SFHVURJKSA-N
XLogP3.81
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 26331996
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 129396875
1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 45172362
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95289375
(3R)-1-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]piperidine-3-carboxamide
CID 94014347
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95606548
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978
1-[(2S)-2-phenylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 30664822
1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940608

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 42525412) is 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is CSc1ccc(C(=O)[C@H]2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)cc1.
What is the InChIKey of 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is UXHXXIVMSAAVIU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-15-20(16(2)24(3)23-15)11-12-21(26)25-13-5-6-18(14-25)22(27)17-7-9-19(28-4)10-8-17/h7-10,18H,5-6,11-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 399.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 42525412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).